AI 中文总结
该研究通过第一性原理高通量筛选，结合弹性常数与层错能计算，在250种候选超导体中发现HfPd₂Al等3种兼具高临界温度与韧性的新材料，为新型超导体识别提供了力学性能定量参考
AI 中文摘要
我们对从近期实验合成超导体数据库PRX Energy 4, 033012 (2025)中筛选出的声子介导超导体的力学性能开展了第一性原理高通量筛选。我们开发了结合弹性常数第一性原理计算与广义层错能的工作流程，以评估候选超导体的韧性。从250种具有优异超导临界温度的材料出发，我们计算了它们的弹性张量，从第一性原理角度评估了体模量、剪切模量、Pugh比和Pettifor比。为进一步表征其塑性变形行为，我们针对选定材料和滑移方向计算了层错能与表面能，从而估算出Rice比和韧性指标。我们发现，多种新材料同时具备高T$_c$与韧性，包括HfPd$_2$Al、TiRuSb和ZrNi$_2$Ga，其预测的各向同性T$_c$分别为6.80K、12.88K和8.23K。本研究提供了广泛超导体力学性能的定量图谱，为识别力学性能优异的新型超导体提供了参考。
英文摘要
We performed a first-principles high-throughput screening of the mechanical properties of phonon-mediated superconductors selected from the recent experimentally synthesized superconducting materials database PRX Energy 4, 033012 (2025). We developed the workflows that combine first-principles calculations of elastic constants and generalized stacking fault energies to assess the ductility of superconducting candidates. Starting from the 250 materials identified with promising superconducting critical temperatures, we computed their elastic tensors to evaluate bulk and shear moduli, Pugh's ratio, and Pettifor's ratio from first principles. To further characterize their plastic deformation behavior, we calculated the stacking fault energy and surface energy for selected materials and slip directions, allowing the estimation of Rice's ratio and ductility indicators. We found that several new materials simultaneously exhibit high-T$_c$ and ductility including HfPd$_2$Al, TiRuSb, and ZrNi$_2$Ga with predicted isotropic T$_c$= 6.80K, 12.88K, and 8.23K, respectively. This work offers a quantitative mapping of mechanical performance across a wide range of superconductors and provides a reference to identify new mechanically promising superconductors.
